曲线坐标系

曲线坐标系，包括Cremer-Pople的环状分子puckering坐标系，和环状分子deformation坐标系，并推广到AB_n（n=4-9）类型配位体系的三维形变坐标系。开发了它们的Wilson B矩阵、D张量和结构优化算法。程序可免费申请：https://sites.smu.edu/dedman/catco/，也可发邮件向本人索取。

PF₅分子在3D曲线坐标系下的势能面，包含13个对称等价的极小点，以及它们之间通过“旋转门”模式连接的过渡态

发表的部分论文如下：

[1] W. Zou, D. Izotov, and D. Cremer, New Way of Describing Static and Dynamic Deformations of the Jahn-Teller Type in Ring Molecules, J. Phys. Chem. A 115, 8731 (2011).

[2] W. Zou, Y. Tao, D. Cremer, E. Kraka, Systematic description of molecular deformations with Cremer-Pople puckering and deformation coordinates utilizing analytic derivatives: applied to cycloheptane, cyclooctane, and cyclo[18]carbon, J. Chem. Phys. 152, 154107 (2020).

[3] W. Zou, Y. Tao, D. Cremer, E. Kraka, Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes - A Conceptual Extension of Cremer-Pople Puckering Coordinates, J. Chem. Theory Comput. 16, 3162-3193 (2020).